Comments (3)
orex
commented on August 9, 2024
I confirm that the problem exists, but I have a strong feeling that the structure you trying to process can't give you the result you expect. Please check paper (grouping conception) and tutorial to obtain extra information about the supercell input.
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Satinelamp
commented on August 9, 2024
My idea is to build a supcell of ZnS which include 108 atoms, and assign the fraction occupation number for the Zn sites(Zn=0.5,Cd=0.5) by hand, and then use supercell program to help distribute the Zn and Cd elements randomly, so I could get a final strucutre.
Is this gonna work?
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orex
commented on August 9, 2024
Certainly, yes. Please check deeply examples in tutorial.
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Related Issues (20)
- Fail to generate supercell model by SUPERCELL HOT 2
- mixing the element by setting -s 1x1x1 HOT 6
- Fixing occupancies HOT 2
- Please tag releases HOT 4
- Problem to initiate the supercell calculation for a Garnet structure HOT 4
- Choice of atoms when maintaining charge HOT 1
- The Coulomb energy is zero HOT 3
- Antisite defect calculation. HOT 1
- How to start with supercell HOT 6
- Special quasirandom structure: example PbSnTe gives errors HOT 9
- unexpected output when there are only two atoms in the unit cell HOT 3
- symmetry operations _space_group_symop_operation_xyz HOT 4
- Combining selection (-n) options possible? HOT 7
- The supercell is not generating the coulomb_energy.txt file. HOT 1
- Unhandled Exception reached the top of main: single data block expected, got 2, application will now exit HOT 16
- Partial occupancy groups get fixed by themselves HOT 4
- Equivalent postion tolerance HOT 5
- The output file is empty HOT 12
- ERROR: Number of total combinations is too high to work with. HOT 2
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